2OPH
| Human dipeptidyl peptidase IV in complex with an alpha amino acid inhibitor | 分子名称: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Scapin, G, Weber, A.E, Duffy, J.L. | 登録日 | 2007-01-29 | 公開日 | 2007-05-08 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | 4-Aminophenylalanine and 4-aminocyclohexylalanine derivatives as potent, selective, and orally bioavailable inhibitors of dipeptidyl peptidase IV. Bioorg.Med.Chem.Lett., 17, 2007
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6PM9
| Crystal structure of the core catalytic domain of human O-GlcNAcase bound to MK-8719 | 分子名称: | (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, O-GlcNAcase TIM-barrel domain, O-GlcNAcase stalk domain | 著者 | Klein, D.J, Selnick, H.G, Duffy, J.L, McEachern, E.J. | 登録日 | 2019-07-01 | 公開日 | 2019-09-18 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.86 Å) | 主引用文献 | Discovery of MK-8719, a Potent O-GlcNAcase Inhibitor as a Potential Treatment for Tauopathies. J.Med.Chem., 62, 2019
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4YES
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2QT9
| Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor | 分子名称: | (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOH EXYL)BUTANAMIDE, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Scapin, G. | 登録日 | 2007-08-01 | 公開日 | 2007-11-06 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | 4-Arylcyclohexylalanine analogs as potent, selective, and orally active inhibitors of dipeptidyl peptidase IV. Bioorg.Med.Chem.Lett., 17, 2007
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2QTB
| Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor | 分子名称: | (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Scapin, G. | 登録日 | 2007-08-01 | 公開日 | 2007-11-06 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | 4-Arylcyclohexylalanine analogs as potent, selective, and orally active inhibitors of dipeptidyl peptidase IV. Bioorg.Med.Chem.Lett., 17, 2007
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6WBZ
| Structure of Human HDAC2 in complex with an ethyl ketone inhibitor containing a spiro-bicyclic group | 分子名称: | (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Klein, D.J, Yu, W. | 登録日 | 2020-03-28 | 公開日 | 2020-05-06 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 30, 2020
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6X3N
| Co-structure of BTK kinase domain with L-005085737 inhibitor | 分子名称: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | 著者 | Fischmann, T.O. | 登録日 | 2020-05-21 | 公開日 | 2020-07-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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6X3O
| Co-structure of BTK kinase domain with L-005191930 inhibitor | 分子名称: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | 著者 | Fischmann, T.O. | 登録日 | 2020-05-21 | 公開日 | 2020-07-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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6XEB
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6XEC
| STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH KETONE INHIBITOR (COMPOUND O) | 分子名称: | (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Klein, D.J, Clausen, D. | 登録日 | 2020-06-12 | 公開日 | 2020-08-12 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.701 Å) | 主引用文献 | Development of a selective HDAC inhibitor aimed at reactivating the HIV latent reservoir. Bioorg.Med.Chem.Lett., 30, 2020
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6WBW
| Structure of Human HDAC2 in complex with an ethyl ketone inhibitor | 分子名称: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, Histone deacetylase 2, ... | 著者 | Klein, D.J, Yu, W. | 登録日 | 2020-03-27 | 公開日 | 2020-05-06 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 30, 2020
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6X3P
| Co-structure of BTK kinase domain with L-005298385 inhibitor | 分子名称: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, ... | 著者 | Fischmann, T.O. | 登録日 | 2020-05-21 | 公開日 | 2020-07-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | 主引用文献 | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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6XDM
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7KBH
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7KBG
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7JS8
| STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22) | 分子名称: | (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Klein, D.J, Yu, W. | 登録日 | 2020-08-14 | 公開日 | 2021-08-11 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.634 Å) | 主引用文献 | Discovery of Ethyl Ketone-Based Highly Selective HDACs 1, 2, 3 Inhibitors for HIV Latency Reactivation with Minimum Cellular Potency Serum Shift and Reduced hERG Activity. J.Med.Chem., 64, 2021
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